5-[(4-benzylpiperidin-1-yl)methyl]-N-ethyl-N-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 697729
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(C(=O)N(C(C)C)CC)noc(c1)CN1CCC(Cc2ccccc2)CC1
• Canonical SMILES: CCN(C(=O)c1noc(c1)CN1CCC(CC1)Cc1ccccc1)C(C)C
• InChI: InChI=1S/C22H31N3O2/c1-4-25(17(2)3)22(26)21-15-20(27-23-21)16-24-12-10-19(11-13-24)14-18-8-6-5-7-9-18/h5-9,15,17,19H,4,10-14,16H2,1-3H3
• InChIKey: UYLNBDGOFHZXDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-benzylpiperidin-1-yl)methyl]-N-ethyl-N-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-benzylpiperidin-1-yl)methyl]-N-ethyl-N-isopropyl-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-benzylpiperidin-1-yl)methyl]-N-ethyl-N-isopropylisoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6627198
• LogD (pH = 7.4): 3.3296425
• Log P: 3.7289805
• 摩尔折射率: 109.7226 cm^3
• 极化性: 41.563602 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.8
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7